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Chlorine in PDB 4mzs: Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide

Enzymatic activity of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide

All present enzymatic activity of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide:
3.4.22.27;

Protein crystallography data

The structure of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide, PDB code: 4mzs was solved by A.Kuglstatter, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.48 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.542, 88.959, 120.941, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 27

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide (pdb code 4mzs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide, PDB code: 4mzs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4mzs

Go back to Chlorine Binding Sites List in 4mzs
Chlorine binding site 1 out of 2 in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:65.9
occ:1.00
 CL1 A:2EV401 0.0 65.9 1.0
C15 A:2EV401 1.7 57.6 1.0
C27 A:2EV401 2.6 54.9 1.0
C6 A:2EV401 2.7 51.9 1.0
O A:HOH514 3.0 22.9 1.0
O12 A:2EV401 3.1 49.2 1.0
S1 A:2EV401 3.3 47.6 1.0
CE A:MET194 3.4 25.5 1.0
N2 A:2EV401 3.6 43.4 1.0
SD A:MET194 3.7 29.1 1.0
C29 A:2EV401 3.9 53.1 1.0
C21 A:2EV401 4.0 52.8 1.0
CD2 A:TYR193 4.1 33.3 1.0
C8 A:2EV401 4.3 38.2 1.0
O A:HOH582 4.4 31.3 1.0
C28 A:2EV401 4.5 53.5 1.0
N A:MET194 4.5 25.3 1.0
C7 A:2EV401 4.6 39.1 1.0
CA A:TYR193 4.6 26.7 1.0
CB A:TYR334 4.7 26.8 1.0
O13 A:2EV401 4.7 42.3 1.0
O B:HOH542 4.7 77.4 1.0
CA A:GLY260 4.7 20.1 1.0
CB A:TYR193 4.8 28.8 1.0
O A:TYR334 4.9 28.9 1.0
CE2 A:TYR193 4.9 34.8 1.0
O A:GLY192 4.9 29.3 1.0
CG A:TYR193 4.9 32.1 1.0
N A:GLY260 5.0 20.0 1.0

Chlorine binding site 2 out of 2 in 4mzs

Go back to Chlorine Binding Sites List in 4mzs
Chlorine binding site 2 out of 2 in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:55.2
occ:1.00
 CL1 B:2EV401 0.0 55.2 1.0
C15 B:2EV401 1.7 49.0 1.0
C27 B:2EV401 2.7 47.4 1.0
C6 B:2EV401 2.7 44.7 1.0
O12 B:2EV401 2.9 39.5 1.0
O B:HOH501 3.2 28.9 1.0
S1 B:2EV401 3.2 38.9 1.0
N2 B:2EV401 3.5 36.7 1.0
CE B:MET194 3.5 29.9 1.0
SD B:MET194 3.9 33.0 1.0
C29 B:2EV401 4.0 46.9 1.0
C21 B:2EV401 4.0 44.2 1.0
C8 B:2EV401 4.3 34.7 1.0
CB B:TYR334 4.3 36.9 1.0
C7 B:2EV401 4.4 35.7 1.0
CA B:GLY260 4.4 32.5 1.0
CD2 B:TYR193 4.5 31.0 1.0
C28 B:2EV401 4.5 46.8 1.0
O B:HOH575 4.5 37.9 1.0
O13 B:2EV401 4.6 39.0 1.0
N B:GLY260 4.7 31.9 1.0
CG B:TYR334 4.8 39.6 1.0
N B:MET194 4.9 24.8 1.0
CA B:TYR193 4.9 27.1 1.0
O B:TYR334 5.0 38.5 1.0

Reference:

H.Hilpert, H.Mauser, R.Humm, L.Anselm, H.Kuehne, G.Hartmann, S.Gruener, D.W.Banner, J.Benz, B.Gsell, A.Kuglstatter, M.Stihle, R.Thoma, R.A.Sanchez, H.Iding, B.Wirz, W.Haap. Identification of Potent and Selective Cathepsin S Inhibitors Containing Different Central Cyclic Scaffolds. J.Med.Chem. V. 56 9789 2013.
ISSN: ISSN 0022-2623
PubMed: 24224654
DOI: 10.1021/JM401528K
Page generated: Sun Jul 21 20:24:08 2024

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